ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate

C24H26BrClN2O3 — CID 10481289

IUPACethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2cc(Br)c(O)c(CN3CCCCC3)c12
InChIInChI=1S/C24H26BrClN2O3/c1-3-31-24(30)21-15(2)28(17-9-7-8-16(26)12-17)20-13-19(25)23(29)18(22(20)21)14-27-10-5-4-6-11-27/h7-9,12-13,29H,3-6,10-11,14H2,1-2H3
InChIKeyDYSGVBHXDYEDOG-UHFFFAOYSA-N
MW505.84 g/mol
LogP6.22
Rot. Bonds5

About ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 10481289) has the molecular formula C24H26BrClN2O3 and a molecular weight of 505.84 g/mol. Its IUPAC name is ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
PubChem CID10481289
Molecular FormulaC24H26BrClN2O3
Molecular Weight505.84 g/mol
Exact Mass504.08
IUPAC Nameethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2cc(Br)c(O)c(CN3CCCCC3)c12
InChIInChI=1S/C24H26BrClN2O3/c1-3-31-24(30)21-15(2)28(17-9-7-8-16(26)12-17)20-13-19(25)23(29)18(22(20)21)14-27-10-5-4-6-11-27/h7-9,12-13,29H,3-6,10-11,14H2,1-2H3
InChIKeyDYSGVBHXDYEDOG-UHFFFAOYSA-N
XLogP6.22
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.84
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromo-1-(4-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10029188
ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 1253698
ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 87321728
ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate
CID 135539117
ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
CID 67243219
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 7327705
ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 4918241
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520780
ethyl 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylate
CID 155377349
6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate
CID 44664213
ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate
CID 1040352
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
CID 69155888

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate (CID 10481289) is ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2cc(Br)c(O)c(CN3CCCCC3)c12.
What is the InChIKey of ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is DYSGVBHXDYEDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN2O3/c1-3-31-24(30)21-15(2)28(17-9-7-8-16(26)12-17)20-13-19(25)23(29)18(22(20)21)14-27-10-5-4-6-11-27/h7-9,12-13,29H,3-6,10-11,14H2,1-2H3.
What are the key properties of ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 505.84 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 10481289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).